(5S,9aS,9bS)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-phenylethyl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one

• ChemBase ID: 551046
• Molecular Formular: C25H28N2O3
• Molecular Mass: 404.50142
• Monoisotopic Mass: 404.20999277
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1cc3c(OCCO3)cc1)CCc1ccccc1)CCC2
• Canonical SMILES: O=C1N(CCc2ccccc2)C[C@H]2[C@]31CCCN3[C@@H](C2)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C25H28N2O3/c28-24-25-10-4-11-27(25)21(19-7-8-22-23(15-19)30-14-13-29-22)16-20(25)17-26(24)12-9-18-5-2-1-3-6-18/h1-3,5-8,15,20-21H,4,9-14,16-17H2/t20-,21-,25-/m0/s1
• InChIKey: NTIYMKCQBKRXLH-WATLYSKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5S,9aS,9bS)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-phenylethyl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC Traditional name: (5S,9aS,9bS)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-phenylethyl)-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• Synonyms: (3aS*,5S*,9aS*)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-phenylethyl)hexahydro-7H-pyrrolo[3,4-g]pyrrolizin-1(2H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.5472924
• LogD (pH = 7.4): 2.3212526
• Log P: 3.2070065
• Molar Refractivity: 115.1283 cm^3
• Polarizability: 45.03182 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.98
• LOG S: -3.53
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 4